1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-hydroxyphenyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium

C13H7F4INO2Y- — CID 153067615

IUPAC1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-hydroxyphenyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium
SMILESO=c1c(I)c[c-]c(-c2c(F)cc(O)cc2F)n1CC(F)F.[Y]
InChIInChI=1S/C13H7F4INO2.Y/c14-7-3-6(20)4-8(15)12(7)10-2-1-9(18)13(21)19(10)5-11(16)17;/h1,3-4,11,20H,5H2;/q-1;
InChIKeyXBDRVEAPSDGIIJ-UHFFFAOYSA-N
MW501.01 g/mol
LogP3.17
Rot. Bonds3

About 1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-hydroxyphenyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium

1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-hydroxyphenyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium (PubChem CID 153067615) has the molecular formula C13H7F4INO2Y- and a molecular weight of 501.01 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-hydroxyphenyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-hydroxyphenyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium
PubChem CID153067615
Molecular FormulaC13H7F4INO2Y-
Molecular Weight501.01 g/mol
Exact Mass500.85
IUPAC Name1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-hydroxyphenyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium
SMILESO=c1c(I)c[c-]c(-c2c(F)cc(O)cc2F)n1CC(F)F.[Y]
InChIInChI=1S/C13H7F4INO2.Y/c14-7-3-6(20)4-8(15)12(7)10-2-1-9(18)13(21)19(10)5-11(16)17;/h1,3-4,11,20H,5H2;/q-1;
InChIKeyXBDRVEAPSDGIIJ-UHFFFAOYSA-N
XLogP3.17
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.01
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-hydroxyphenyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium?
The IUPAC name of 1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-hydroxyphenyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium (CID 153067615) is 1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-hydroxyphenyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium.
What is the SMILES notation for 1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-hydroxyphenyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium?
The canonical SMILES for 1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-hydroxyphenyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium is O=c1c(I)c[c-]c(-c2c(F)cc(O)cc2F)n1CC(F)F.[Y].
What is the InChIKey of 1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-hydroxyphenyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium?
The InChIKey is XBDRVEAPSDGIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F4INO2.Y/c14-7-3-6(20)4-8(15)12(7)10-2-1-9(18)13(21)19(10)5-11(16)17;/h1,3-4,11,20H,5H2;/q-1;.
What are the key properties of 1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-hydroxyphenyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium?
1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-hydroxyphenyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium has a molecular weight of 501.01 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-2-(2,6-difluoro-4-hydroxyphenyl)-5-iodo-3H-pyridin-3-id-6-one;yttrium is sourced from PubChem (CID 153067615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).